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001-es BibID:	BIBFORM114959
035-os BibID:	(Scopus)85163480043
Első szerző:	Nagy Ágnes (fizikus)
Cím:	Excited-state density functional theory / Á. Nagy
Dátum:	2023
Megjegyzések:	Though the density functional theory was originally formalized for the ground state, there are several extensions to excited states. In this chapter the theory worked out for an individual excited state in Coulomb systems is reviewed. Coulomb systems that include atoms, molecules and solids, possess remarkable properties: both the ground- and the excited-state densities determine the Hamiltonian and the degree of excitation. There exists a universal variational functional that is relevant for the ground state and all bound excited states. Moreover, the Euler equation and the Kohn-Sham equations have the same form as in the ground-state theory. In this chapter exact relations are derived. The virial theorem, the Levy-Perdew relation, some scaling relations and the hierarchies of equations for the exchange-correlation and the exchange energies are presented.
ISBN:	9780323902571 9780323906128
Tárgyszavak:	Természettudományok Fizikai tudományok könyvfejezet könyvrészlet
Megjelenés:	Chemical Reactivity Volume 1: Theories and Principles / Savas Kaya, Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo. - p. 251-261. -
Pályázati támogatás:	123988 OTKA
Internet cím:	DOI Intézményi repozitóriumban (DEA) tárolt változat
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